methyl (2S,4R)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 330626
• Molecular Formular: C17H17FN2O6
• Molecular Mass: 364.3250832
• Monoisotopic Mass: 364.10706449
• SMILES: N1(C(=O)c2nc(oc2)COc2cc(F)ccc2)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc(n1)COc1cccc(c1)F)O
• InChI: InChI=1S/C17H17FN2O6/c1-24-17(23)14-6-11(21)7-20(14)16(22)13-8-26-15(19-13)9-25-12-4-2-3-10(18)5-12/h2-5,8,11,14,21H,6-7,9H2,1H3/t11-,14+/m1/s1
• InChIKey: IWLCVIPYIBLRNE-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.793998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4755837
• LogD (pH = 7.4): 0.47558367
• Log P: 0.4755837
• Molar Refractivity: 85.3443 cm^3
• Polarizability: 32.891888 Å^3
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.57
• LOG S: -1.83
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 6